CONFLIST HEM        HEMBK HEM01 HEM+1

NATOM    HEMBK      0
NATOM    HEM01      57
NATOM    HEM+1      57

IATOM    HEM01 FE   0
IATOM    HEM01  CHA 1
IATOM    HEM01  CHB 2
IATOM    HEM01  CHC 3
IATOM    HEM01  CHD 4
IATOM    HEM01  N A 5
IATOM    HEM01  C1A 6
IATOM    HEM01  C2A 7
IATOM    HEM01  C3A 8
IATOM    HEM01  C4A 9
IATOM    HEM01  CMA 10
IATOM    HEM01  N B 11
IATOM    HEM01  C1B 12
IATOM    HEM01  C2B 13
IATOM    HEM01  C3B 14
IATOM    HEM01  C4B 15
IATOM    HEM01  CMB 16
IATOM    HEM01  CAB 17
IATOM    HEM01  CBB 18
IATOM    HEM01  N C 19
IATOM    HEM01  C1C 20
IATOM    HEM01  C2C 21
IATOM    HEM01  C3C 22
IATOM    HEM01  C4C 23
IATOM    HEM01  CMC 24
IATOM    HEM01  CAC 25
IATOM    HEM01  CBC 26
IATOM    HEM01  N D 27
IATOM    HEM01  C1D 28
IATOM    HEM01  C2D 29
IATOM    HEM01  C3D 30
IATOM    HEM01  C4D 31
IATOM    HEM01  CMD 32
IATOM    HEM01  HHA 33
IATOM    HEM01  HHB 34
IATOM    HEM01  HHC 35
IATOM    HEM01  HHD 36
IATOM    HEM01 1HMA 37
IATOM    HEM01 2HMA 38
IATOM    HEM01 3HMA 39
IATOM    HEM01 1HMB 40
IATOM    HEM01 2HMB 41
IATOM    HEM01 3HMB 42
IATOM    HEM01  HAB 43
IATOM    HEM01 1HBB 44
IATOM    HEM01 2HBB 45
IATOM    HEM01 3HBB 46
IATOM    HEM01 1HMC 47
IATOM    HEM01 2HMC 48
IATOM    HEM01 3HMC 49
IATOM    HEM01  HAC 50
IATOM    HEM01 1HBC 51
IATOM    HEM01 2HBC 52
IATOM    HEM01 3HBC 53
IATOM    HEM01 1HMD 54
IATOM    HEM01 2HMD 55
IATOM    HEM01 3HMD 56
IATOM    HEM+1 FE   0
IATOM    HEM+1  CHA 1
IATOM    HEM+1  CHB 2
IATOM    HEM+1  CHC 3
IATOM    HEM+1  CHD 4
IATOM    HEM+1  N A 5
IATOM    HEM+1  C1A 6
IATOM    HEM+1  C2A 7
IATOM    HEM+1  C3A 8
IATOM    HEM+1  C4A 9
IATOM    HEM+1  CMA 10
IATOM    HEM+1  N B 11
IATOM    HEM+1  C1B 12
IATOM    HEM+1  C2B 13
IATOM    HEM+1  C3B 14
IATOM    HEM+1  C4B 15
IATOM    HEM+1  CMB 16
IATOM    HEM+1  CAB 17
IATOM    HEM+1  CBB 18
IATOM    HEM+1  N C 19
IATOM    HEM+1  C1C 20
IATOM    HEM+1  C2C 21
IATOM    HEM+1  C3C 22
IATOM    HEM+1  C4C 23
IATOM    HEM+1  CMC 24
IATOM    HEM+1  CAC 25
IATOM    HEM+1  CBC 26
IATOM    HEM+1  N D 27
IATOM    HEM+1  C1D 28
IATOM    HEM+1  C2D 29
IATOM    HEM+1  C3D 30
IATOM    HEM+1  C4D 31
IATOM    HEM+1  CMD 32
IATOM    HEM+1  HHA 33
IATOM    HEM+1  HHB 34
IATOM    HEM+1  HHC 35
IATOM    HEM+1  HHD 36
IATOM    HEM+1 1HMA 37
IATOM    HEM+1 2HMA 38
IATOM    HEM+1 3HMA 39
IATOM    HEM+1 1HMB 40
IATOM    HEM+1 2HMB 41
IATOM    HEM+1 3HMB 42
IATOM    HEM+1  HAB 43
IATOM    HEM+1 1HBB 44
IATOM    HEM+1 2HBB 45
IATOM    HEM+1 3HBB 46
IATOM    HEM+1 1HMC 47
IATOM    HEM+1 2HMC 48
IATOM    HEM+1 3HMC 49
IATOM    HEM+1  HAC 50
IATOM    HEM+1 1HBC 51
IATOM    HEM+1 2HBC 52
IATOM    HEM+1 3HBC 53
IATOM    HEM+1 1HMD 54
IATOM    HEM+1 2HMD 55
IATOM    HEM+1 3HMD 56

ATOMNAME HEM01    0 FE  
ATOMNAME HEM01    1  CHA
ATOMNAME HEM01    2  CHB
ATOMNAME HEM01    3  CHC
ATOMNAME HEM01    4  CHD
ATOMNAME HEM01    5  N A
ATOMNAME HEM01    6  C1A
ATOMNAME HEM01    7  C2A
ATOMNAME HEM01    8  C3A
ATOMNAME HEM01    9  C4A
ATOMNAME HEM01   10  CMA
ATOMNAME HEM01   11  N B
ATOMNAME HEM01   12  C1B
ATOMNAME HEM01   13  C2B
ATOMNAME HEM01   14  C3B
ATOMNAME HEM01   15  C4B
ATOMNAME HEM01   16  CMB
ATOMNAME HEM01   17  CAB
ATOMNAME HEM01   18  CBB
ATOMNAME HEM01   19  N C
ATOMNAME HEM01   20  C1C
ATOMNAME HEM01   21  C2C
ATOMNAME HEM01   22  C3C
ATOMNAME HEM01   23  C4C
ATOMNAME HEM01   24  CMC
ATOMNAME HEM01   25  CAC
ATOMNAME HEM01   26  CBC
ATOMNAME HEM01   27  N D
ATOMNAME HEM01   28  C1D
ATOMNAME HEM01   29  C2D
ATOMNAME HEM01   30  C3D
ATOMNAME HEM01   31  C4D
ATOMNAME HEM01   32  CMD
ATOMNAME HEM01   33  HHA
ATOMNAME HEM01   34  HHB
ATOMNAME HEM01   35  HHC
ATOMNAME HEM01   36  HHD
ATOMNAME HEM01   37 1HMA
ATOMNAME HEM01   38 2HMA
ATOMNAME HEM01   39 3HMA
ATOMNAME HEM01   40 1HMB
ATOMNAME HEM01   41 2HMB
ATOMNAME HEM01   42 3HMB
ATOMNAME HEM01   43  HAB
ATOMNAME HEM01   44 1HBB
ATOMNAME HEM01   45 2HBB
ATOMNAME HEM01   46 3HBB
ATOMNAME HEM01   47 1HMC
ATOMNAME HEM01   48 2HMC
ATOMNAME HEM01   49 3HMC
ATOMNAME HEM01   50  HAC
ATOMNAME HEM01   51 1HBC
ATOMNAME HEM01   52 2HBC
ATOMNAME HEM01   53 3HBC
ATOMNAME HEM01   54 1HMD
ATOMNAME HEM01   55 2HMD
ATOMNAME HEM01   56 3HMD
ATOMNAME HEM+1    0 FE  
ATOMNAME HEM+1    1  CHA
ATOMNAME HEM+1    2  CHB
ATOMNAME HEM+1    3  CHC
ATOMNAME HEM+1    4  CHD
ATOMNAME HEM+1    5  N A
ATOMNAME HEM+1    6  C1A
ATOMNAME HEM+1    7  C2A
ATOMNAME HEM+1    8  C3A
ATOMNAME HEM+1    9  C4A
ATOMNAME HEM+1   10  CMA
ATOMNAME HEM+1   11  N B
ATOMNAME HEM+1   12  C1B
ATOMNAME HEM+1   13  C2B
ATOMNAME HEM+1   14  C3B
ATOMNAME HEM+1   15  C4B
ATOMNAME HEM+1   16  CMB
ATOMNAME HEM+1   17  CAB
ATOMNAME HEM+1   18  CBB
ATOMNAME HEM+1   19  N C
ATOMNAME HEM+1   20  C1C
ATOMNAME HEM+1   21  C2C
ATOMNAME HEM+1   22  C3C
ATOMNAME HEM+1   23  C4C
ATOMNAME HEM+1   24  CMC
ATOMNAME HEM+1   25  CAC
ATOMNAME HEM+1   26  CBC
ATOMNAME HEM+1   27  N D
ATOMNAME HEM+1   28  C1D
ATOMNAME HEM+1   29  C2D
ATOMNAME HEM+1   30  C3D
ATOMNAME HEM+1   31  C4D
ATOMNAME HEM+1   32  CMD
ATOMNAME HEM+1   33  HHA
ATOMNAME HEM+1   34  HHB
ATOMNAME HEM+1   35  HHC
ATOMNAME HEM+1   36  HHD
ATOMNAME HEM+1   37 1HMA
ATOMNAME HEM+1   38 2HMA
ATOMNAME HEM+1   39 3HMA
ATOMNAME HEM+1   40 1HMB
ATOMNAME HEM+1   41 2HMB
ATOMNAME HEM+1   42 3HMB
ATOMNAME HEM+1   43  HAB
ATOMNAME HEM+1   44 1HBB
ATOMNAME HEM+1   45 2HBB
ATOMNAME HEM+1   46 3HBB
ATOMNAME HEM+1   47 1HMC
ATOMNAME HEM+1   48 2HMC
ATOMNAME HEM+1   49 3HMC
ATOMNAME HEM+1   50  HAC
ATOMNAME HEM+1   51 1HBC
ATOMNAME HEM+1   52 2HBC
ATOMNAME HEM+1   53 3HBC
ATOMNAME HEM+1   54 1HMD
ATOMNAME HEM+1   55 2HMD
ATOMNAME HEM+1   56 3HMD






# Made by Junjun Mao 7/11/03
#1.Basic Conformer Information: name, pka, em, rxn.
#23456789A123456789B123456789C
PROTON   HEM01      0
PKA      HEM01      0.0
ELECTRON HEM01      0
EM       HEM01      0.0
RXN      HEM01      -0.47

PROTON   HEM+1      0
PKA      HEM+1      0.0
ELECTRON HEM+1      -1
EM       HEM+1      -15.0  # cytochrome paper
RXN      HEM+1      -10.95

#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  HEM01 FE   sp3d2     0     N A 0     N B 0     N C 0     N D LIG   NE2 LIG   SD
CONNECT  HEM01  CHA sp2       0     C4D 0     C1A 0     HHA
CONNECT  HEM01  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HEM01  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HEM01  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HEM01  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HEM01  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  HEM01  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  HEM01  C3A sp2       0     C2A 0     CMA 0     C4A
CONNECT  HEM01  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  HEM01  CMA sp3       0     C3A 0    1HMA 0    2HMA 0    3HMA
CONNECT  HEM01  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HEM01  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  HEM01  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  HEM01  C3B sp2       0     C2B 0     CAB 0     C4B
CONNECT  HEM01  C4B sp2       0     C3B 0     CHC 0     N B
CONNECT  HEM01  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HEM01  CAB sp2       0     C3B 0     CBB 0     HAB
CONNECT  HEM01  CBB sp3       0     CAB 0    1HBB 0    2HBB 0    3HBB
CONNECT  HEM01  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HEM01  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  HEM01  C2C sp2       0     C1C 0     CMC 0     C3C
CONNECT  HEM01  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  HEM01  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  HEM01  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HEM01  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  HEM01  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  HEM01  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HEM01  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  HEM01  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  HEM01  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  HEM01  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  HEM01  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HEM01  HHA s         0     CHA
CONNECT  HEM01  HHB s         0     CHB
CONNECT  HEM01  HHC s         0     CHC
CONNECT  HEM01  HHD s         0     CHD
CONNECT  HEM01 1HMA s         0     CMA
CONNECT  HEM01 2HMA s         0     CMA
CONNECT  HEM01 3HMA s         0     CMA
CONNECT  HEM01 1HMB s         0     CMB
CONNECT  HEM01 2HMB s         0     CMB
CONNECT  HEM01 3HMB s         0     CMB
CONNECT  HEM01  HAB s         0     CAB
CONNECT  HEM01 1HBB s         0     CBB
CONNECT  HEM01 2HBB s         0     CBB
CONNECT  HEM01 3HBB s         0     CBB
CONNECT  HEM01 1HMC s         0     CMC
CONNECT  HEM01 2HMC s         0     CMC
CONNECT  HEM01 3HMC s         0     CMC
CONNECT  HEM01  HAC s         0     CAC
CONNECT  HEM01 1HBC s         0     CBC
CONNECT  HEM01 2HBC s         0     CBC
CONNECT  HEM01 3HBC s         0     CBC
CONNECT  HEM01 1HMD s         0     CMD
CONNECT  HEM01 2HMD s         0     CMD
CONNECT  HEM01 3HMD s         0     CMD

CONNECT  HEM+1 FE   sp3d2     0     N A 0     N B 0     N C 0     N D LIG   NE2 LIG   SD
CONNECT  HEM+1  CHA sp2       0     C4D 0     C1A 0     HHA
CONNECT  HEM+1  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HEM+1  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HEM+1  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HEM+1  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HEM+1  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  HEM+1  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  HEM+1  C3A sp2       0     C2A 0     CMA 0     C4A
CONNECT  HEM+1  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  HEM+1  CMA sp3       0     C3A 0    1HMA 0    2HMA 0    3HMA
CONNECT  HEM+1  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HEM+1  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  HEM+1  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  HEM+1  C3B sp2       0     C2B 0     CAB 0     C4B
CONNECT  HEM+1  C4B sp2       0     C3B 0     CHC 0     N B
CONNECT  HEM+1  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HEM+1  CAB sp2       0     C3B 0     CBB 0     HAB
CONNECT  HEM+1  CBB sp3       0     CAB 0    1HBB 0    2HBB 0    3HBB
CONNECT  HEM+1  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HEM+1  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  HEM+1  C2C sp2       0     C1C 0     CMC 0     C3C
CONNECT  HEM+1  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  HEM+1  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  HEM+1  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HEM+1  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  HEM+1  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  HEM+1  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HEM+1  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  HEM+1  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  HEM+1  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  HEM+1  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  HEM+1  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HEM+1  HHA s         0     CHA
CONNECT  HEM+1  HHB s         0     CHB
CONNECT  HEM+1  HHC s         0     CHC
CONNECT  HEM+1  HHD s         0     CHD
CONNECT  HEM+1 1HMA s         0     CMA
CONNECT  HEM+1 2HMA s         0     CMA
CONNECT  HEM+1 3HMA s         0     CMA
CONNECT  HEM+1 1HMB s         0     CMB
CONNECT  HEM+1 2HMB s         0     CMB
CONNECT  HEM+1 3HMB s         0     CMB
CONNECT  HEM+1  HAB s         0     CAB
CONNECT  HEM+1 1HBB s         0     CBB
CONNECT  HEM+1 2HBB s         0     CBB
CONNECT  HEM+1 3HBB s         0     CBB
CONNECT  HEM+1 1HMC s         0     CMC
CONNECT  HEM+1 2HMC s         0     CMC
CONNECT  HEM+1 3HMC s         0     CMC
CONNECT  HEM+1  HAC s         0     CAC
CONNECT  HEM+1 1HBC s         0     CBC
CONNECT  HEM+1 2HBC s         0     CBC
CONNECT  HEM+1 3HBC s         0     CBC
CONNECT  HEM+1 1HMD s         0     CMD
CONNECT  HEM+1 2HMD s         0     CMD
CONNECT  HEM+1 3HMD s         0     CMD
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
LIG_CONN HEM01 1    FE   HISLG  ND

#3.Atom Parameters: Partial Charges and Radii
# Radii from "Bondi, J.Phys.Chem., 68, 441, 1964."
RADIUS   HEM   FE   1.45
RADIUS   HEM    CHA 1.80
RADIUS   HEM    CHB 1.80
RADIUS   HEM    CHC 1.80
RADIUS   HEM    CHD 1.80
RADIUS   HEM    N A 1.50
RADIUS   HEM    C1A 1.80
RADIUS   HEM    C2A 1.80
RADIUS   HEM    C3A 1.80
RADIUS   HEM    C4A 1.80
RADIUS   HEM    CMA 1.80
RADIUS   HEM    N B 1.50
RADIUS   HEM    C1B 1.80
RADIUS   HEM    C2B 1.80
RADIUS   HEM    C3B 1.80
RADIUS   HEM    C4B 1.80
RADIUS   HEM    CMB 1.80
RADIUS   HEM    CAB 1.80
RADIUS   HEM    CBB 1.80
RADIUS   HEM    N C 1.50
RADIUS   HEM    C1C 1.80
RADIUS   HEM    C2C 1.80
RADIUS   HEM    C3C 1.80
RADIUS   HEM    C4C 1.80
RADIUS   HEM    CMC 1.80
RADIUS   HEM    CAC 1.80
RADIUS   HEM    CBC 1.80
RADIUS   HEM    N D 1.50
RADIUS   HEM    C1D 1.80
RADIUS   HEM    C2D 1.80
RADIUS   HEM    C3D 1.80
RADIUS   HEM    C4D 1.80
RADIUS   HEM    CMD 1.80
RADIUS   HEM    HHA 1.20
RADIUS   HEM    HHB 1.20
RADIUS   HEM    HHC 1.20
RADIUS   HEM    HHD 1.20
RADIUS   HEM   1HMA 1.20
RADIUS   HEM   2HMA 1.20
RADIUS   HEM   3HMA 1.20
RADIUS   HEM   1HMB 1.20
RADIUS   HEM   2HMB 1.20
RADIUS   HEM   3HMB 1.20
RADIUS   HEM    HAB 1.20
RADIUS   HEM   1HBB 1.20
RADIUS   HEM   2HBB 1.20
RADIUS   HEM   3HBB 1.20
RADIUS   HEM   1HMC 1.20
RADIUS   HEM   2HMC 1.20
RADIUS   HEM   3HMC 1.20
RADIUS   HEM    HAC 1.20
RADIUS   HEM   1HBC 1.20
RADIUS   HEM   2HBC 1.20
RADIUS   HEM   3HBC 1.20
RADIUS   HEM   1HMD 1.20
RADIUS   HEM   2HMD 1.20
RADIUS   HEM   3HMD 1.20

CHARGE   HEM01 FE     2.00
CHARGE   HEM01  N A  -0.50
CHARGE   HEM01  N B  -0.50
CHARGE   HEM01  N C  -0.50
CHARGE   HEM01  N D  -0.50

CHARGE   HEM+1 FE     3.00
CHARGE   HEM+1  N A  -0.50
CHARGE   HEM+1  N B  -0.50
CHARGE   HEM+1  N C  -0.50
CHARGE   HEM+1  N D  -0.50


